ID: ALA2429917

Max Phase: Preclinical

Molecular Formula: C16H14BrNO4

Molecular Weight: 364.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1cc(C=C2C(=O)OC(C)(C)OC2=O)c2cc(Br)ccc21

Standard InChI:  InChI=1S/C16H14BrNO4/c1-16(2)21-14(19)12(15(20)22-16)6-9-8-18(3)13-5-4-10(17)7-11(9)13/h4-8H,1-3H3

Standard InChI Key:  JXXPMMYYKCDUSV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 364.20

Molecular Weight (Monoisotopic): 363.0106

AlogP: 3.16

#Rotatable Bonds: 1

Polar Surface Area: 57.53

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -0.65

References

1. Thirupathi G, Venkatanarayana M, Dubey PK, Bharathi Kumari Y.  (2013)  Eco-friendly synthesis and antimicrobial activities of substituted-5-(1H-indol-3-yl)methylene)-2,2-dimethyl-1,3-dioxane-4,6-dione derivatives,  [10.1007/s00044-013-0728-8]

Source

Source(1):

• Scientific Literature